3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid

C11H13F3N2O5S — CID 167173780

IUPAC3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid
SMILESC[C@H](Oc1cn[nH]c(=O)c1C(F)(F)F)SCOCCC(=O)O
InChIInChI=1S/C11H13F3N2O5S/c1-6(22-5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m1/s1
InChIKeyBDPVSAVLUPUCJT-ZCFIWIBFSA-N
MW342.30 g/mol
LogP1.70
Rot. Bonds8

About 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid

3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid (PubChem CID 167173780) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid
PubChem CID167173780
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid
SMILESC[C@H](Oc1cn[nH]c(=O)c1C(F)(F)F)SCOCCC(=O)O
InChIInChI=1S/C11H13F3N2O5S/c1-6(22-5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m1/s1
InChIKeyBDPVSAVLUPUCJT-ZCFIWIBFSA-N
XLogP1.70
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid?
The IUPAC name of 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid (CID 167173780) is 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid.
What is the SMILES notation for 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid?
The canonical SMILES for 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid is C[C@H](Oc1cn[nH]c(=O)c1C(F)(F)F)SCOCCC(=O)O.
What is the InChIKey of 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid?
The InChIKey is BDPVSAVLUPUCJT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c1-6(22-5-20-3-2-8(17)18)21-7-4-15-16-10(19)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,16,19)(H,17,18)/t6-/m1/s1.
What are the key properties of 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid?
3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid has a molecular weight of 342.30 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid is sourced from PubChem (CID 167173780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).